2-(4-methyl-3-nitrophenyl)acetic acid

• ChemBase ID: 78292
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: [N+](=O)(c1c(ccc(c1)CC(=O)O)C)[O-]
• Canonical SMILES: OC(=O)Cc1ccc(c(c1)[N+](=O)[O-])C
• InChI: InChI=1S/C9H9NO4/c1-6-2-3-7(5-9(11)12)4-8(6)10(13)14/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: WZNKBDUWSKJHEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-3-nitrophenyl)acetic acid
• IUPAC Traditional name: (4-methyl-3-nitrophenyl)acetic acid
• Synonyms: 4-(Carboxymethyl)-3-nitrotoluene; 5-(Carboxymethyl)-2-methylnitrobenzene; 4-Methyl-3-nitrophenylacetic acid

Database IDs

• CAS Number: 54941-44-5
• PubChem SID: 162043067
• PubChem CID: 18186407

CALCULATED PROPERTIES

• Acid pKa: 3.2958496
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.12239349
• LogD (pH = 7.4): -1.3625768
• Log P: 2.0643997
• Molar Refractivity: 49.7315 cm^3
• Polarizability: 18.239649 Å^3
• Polar Surface Area: 83.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold